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Our recent paper, entitled, `Accelerating correlated quantum chemistry calculations using graphical processing units’, by Mark A. Watson, Roberto Olivares-Amaya, Richard G. Edgar, Tomas Arias, and Alan Aspuru-Guzik, has been accepted for the special issue of Computing in Science and Engineering, `SI:Jul/Aug 2010 – High Performance Computing with Accelerators’. Our manuscript pre-print is available here. Taxol speedup In our recently submitted paper (R. Olivares-Amaya et al, JCTC), the Alan Aspuru-Guzik group has presented a new implementation of the quantum chemistry method RI-MP2 (resolution-of-the-identity second-order Møller-Plesset perturbation theory) accelerated using GPUs and the MGEMM library published on this website. For the 168-atom valinomycin molecule in a cc-pVDZ basis set, we observed [click on link for more...] |
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